1-[(1S)-5-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea

C21H22Cl2F3N3O2 — CID 125498565

IUPAC1-[(1S)-5-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea
SMILESCCNC(=O)N[C@H]1CCc2cc(NC[C@@](O)(c3cc(Cl)cc(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C21H22Cl2F3N3O2/c1-2-27-19(30)29-18-6-3-12-7-16(4-5-17(12)18)28-11-20(31,21(24,25)26)13-8-14(22)10-15(23)9-13/h4-5,7-10,18,28,31H,2-3,6,11H2,1H3,(H2,27,29,30)/t18-,20+/m0/s1
InChIKeySEFSFSCMCOVZMI-AZUAARDMSA-N
MW476.33 g/mol
LogP5.16
Rot. Bonds6

About 1-[(1S)-5-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea

1-[(1S)-5-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea (PubChem CID 125498565) has the molecular formula C21H22Cl2F3N3O2 and a molecular weight of 476.33 g/mol. Its IUPAC name is 1-[(1S)-5-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(1S)-5-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea
PubChem CID125498565
Molecular FormulaC21H22Cl2F3N3O2
Molecular Weight476.33 g/mol
Exact Mass475.10
IUPAC Name1-[(1S)-5-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea
SMILESCCNC(=O)N[C@H]1CCc2cc(NC[C@@](O)(c3cc(Cl)cc(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C21H22Cl2F3N3O2/c1-2-27-19(30)29-18-6-3-12-7-16(4-5-17(12)18)28-11-20(31,21(24,25)26)13-8-14(22)10-15(23)9-13/h4-5,7-10,18,28,31H,2-3,6,11H2,1H3,(H2,27,29,30)/t18-,20+/m0/s1
InChIKeySEFSFSCMCOVZMI-AZUAARDMSA-N
XLogP5.16
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.33
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 1-[(1S)-5-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-5-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea?
The IUPAC name of 1-[(1S)-5-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea (CID 125498565) is 1-[(1S)-5-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea.
What is the SMILES notation for 1-[(1S)-5-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea?
The canonical SMILES for 1-[(1S)-5-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea is CCNC(=O)N[C@H]1CCc2cc(NC[C@@](O)(c3cc(Cl)cc(Cl)c3)C(F)(F)F)ccc21.
What is the InChIKey of 1-[(1S)-5-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea?
The InChIKey is SEFSFSCMCOVZMI-AZUAARDMSA-N. The full InChI is InChI=1S/C21H22Cl2F3N3O2/c1-2-27-19(30)29-18-6-3-12-7-16(4-5-17(12)18)28-11-20(31,21(24,25)26)13-8-14(22)10-15(23)9-13/h4-5,7-10,18,28,31H,2-3,6,11H2,1H3,(H2,27,29,30)/t18-,20+/m0/s1.
What are the key properties of 1-[(1S)-5-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea?
1-[(1S)-5-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea has a molecular weight of 476.33 g/mol, XLogP of 5.16, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-5-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea is sourced from PubChem (CID 125498565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).